GENERAL INFO

Title: 000186224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 17 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -978.237620189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6823 -2.2508 -0.0037 2.8100

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8475 -124.2583 -151.8649 0.8088 0.1007 -0.0116

JOB |

Energies

Energy Value Units
SCF Done: -978.237638218 Eh
Zero-point correction 0.333240 Eh
Thermal correction to Energy 0.351488 Eh
Thermal correction to Enthalpy 0.352432 Eh
Thermal correction to Gibbs Free Energy 0.287259 Eh
Sum of electronic and zero-point Energies -977.904398 Eh
Sum of electronic and thermal Energies -977.886150 Eh
Sum of electronic and thermal Enthalpies -977.885206 Eh
Sum of electronic and thermal Free Energies -977.950380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7067 2.2323 0.0002 2.8100

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9375 -124.4588 -151.8652 -0.5766 -0.0005 0.0000

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